N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase编号: 608616
• 分子式: C12H12ClN7
• 平均质量: 289.72358
• 单一同位素质量: 289.0842711
• SMILES: c1(nn(cc1Cl)C)CNc1cc(n2nnnc2)ccc1
• Canonical SMILES: Cn1cc(c(n1)CNc1cccc(c1)n1cnnn1)Cl
• InChI: InChI=1S/C12H12ClN7/c1-19-7-11(13)12(16-19)6-14-9-3-2-4-10(5-9)20-8-15-17-18-20/h2-5,7-8,14H,6H2,1H3
• InChIKey: DSWLFWDQUZLABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC传统名: N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)aniline
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(1H-tetrazol-1-yl)aniline

理论计算性质

JChem

• Acid pKa: 19.215195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3199188
• LogD (pH = 7.4): 1.3212806
• Log P: 1.321298
• 摩尔折射率: 90.9853 cm^3
• 极化性: 28.739616 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.98
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4